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ENAMINE-ZINC01556490

 MMsINC code: MMs01242658
Type: Neutral
Formula: C9H12N4O
SMILES:   Oc1ccc(cc1)C(NNC(N)=N)=C
InChI:   InChI=1/C9H12N4O/c1-6(12-13-9(10)11)7-2-4-8(14)5-3-7/h2-5,12,14H,1H2,(H4,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.222 g/mol  logS: -1.5761  SlogP: 0.35057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00243428  Sterimol/B1: 2.097  Sterimol/B2: 2.20908  Sterimol/B3: 2.22067
  Sterimol/B4: 6.08107  Sterimol/L: 13.8389 
 
 Surface and Volume Properties
  Accessible surface: 400.262  Positive charged surface: 227.236  Negative charged surface: 173.026  Volume: 184.25
  Hydrophobic surface: 171.154  Hydrophilic surface: 229.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.